3-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 216387
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CCC(=O)NCc1ccncc1
• Canonical SMILES: O=C(NCc1ccncc1)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C25H28N2O4/c1-16(2)11-14-30-22-7-5-20-17(3)21(25(29)31-24(20)18(22)4)6-8-23(28)27-15-19-9-12-26-13-10-19/h5,7,9-13H,6,8,14-15H2,1-4H3,(H,27,28)
• InChIKey: BVZGNSRTALQKPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(pyridin-4-ylmethyl)propanamide

登记号

• PubChem SID: 164272297
• PubChem CID: 8016067

理论计算性质

• Acid pKa: 14.903248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5780432
• LogD (pH = 7.4): 3.6861095
• Log P: 3.6877306
• 摩尔折射率: 120.8523 cm^3
• 极化性: 46.21293 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds